Journal
APPLIED SURFACE SCIENCE
Volume 500, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2019.144232
Keywords
First principle; DFT; Fe(100) surface; Adsorption energy; Corrosion fouling; Coke oven gas
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Funding
- National Natural Science Foundation of China [51676205, 51674256]
- Priority Academic Program Development of Jiangsu Higher Education Institutions
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Based on the first principle method of density functional theory (DFT), the adsorption properties, bond strengths of three molecules (H2S, HCN and NH3) in coke oven gas on the Fe-based surface were analyzed using the adsorption energy and the partial densities of states (PDOS). Consequently, the adsorption energy of H2S, NH3 and HCN molecules were the lowest respectively at h-H-down-p, t-H-up and Fourfold adsorption sites on Fe (1 0 0) surface. The adsorption energy of them is -2.298 eV, -0.984 eV and -1.920 eV individually. Furthermore, the consequence of densities of states evidences that there are hybrid peaks when the three molecules act on Fe-based surface, and new bonds are constituted between surface molecules and the substrate. The interaction energy between those molecules and the Fe(1 0 0) surface in turn is H2S > HCN > NH3, which also demonstrates that in coke oven gas H2S has the maximum sedimentation on the heat transfer surface.
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